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	hartrees
Energy at 0K	-1308.700213
Energy at 298.15K	-1308.707926
HF Energy	-1308.700213
Nuclear repulsion energy	453.816497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	3027	0.17
2	A₁	2966	2910	36.81
3	A₁	1366	1341	31.99
4	A₁	893	876	15.35
5	A₁	665	652	4.67
6	A₁	391	384	0.14
7	A₁	297	292	1.31
8	A₂	1145	1123	0.00
9	A₂	1074	1054	0.00
10	A₂	729	715	0.00
11	E	3087	3030	1.73
11	E	3087	3030	1.73
12	E	2978	2922	1.80
12	E	2978	2922	1.80
13	E	1351	1326	12.02
13	E	1351	1326	12.02
14	E	1203	1181	8.68
14	E	1203	1181	8.69
15	E	1159	1138	21.06
15	E	1159	1138	21.06
16	E	763	749	1.65
16	E	763	749	1.65
17	E	737	723	37.01
17	E	737	723	37.01
18	E	672	660	4.25
18	E	672	660	4.25
19	E	274	269	2.65
19	E	274	269	2.65
20	E	186	183	0.08
20	E	186	183	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.566	0.405
C2	1.356	-0.783	0.405
C3	-1.356	-0.783	0.405
S4	1.537	0.887	-0.257
S5	0.000	-1.775	-0.257
S6	-1.537	0.887	-0.257
H7	0.000	1.460	1.507
H8	1.264	-0.730	1.507
H9	-1.264	-0.730	1.507
H10	0.000	2.641	0.169
H11	2.287	-1.321	0.169
H12	-2.287	-1.321	0.169

	C1	C2	C3	S4	S5	S6	H7	H8	H9	H10	H11	H12
C1		2.7117	2.7117	1.8055	3.4052	1.8055	1.1072	2.8431	2.8431	1.1011	3.6902	3.6902
C2	2.7117		2.7117	1.8055	1.8055	3.4052	2.8431	1.1072	2.8431	3.6902	1.1011	3.6902
C3	2.7117	2.7117		3.4052	1.8055	1.8055	2.8431	2.8431	1.1072	3.6902	3.6902	1.1011
S4	1.8055	1.8055	3.4052		3.0739	3.0739	2.4085	2.4085	3.6843	2.3705	2.3705	4.4363
S5	3.4052	1.8055	1.8055	3.0739		3.0739	3.6843	2.4085	2.4085	4.4363	2.3705	2.3705
S6	1.8055	3.4052	1.8055	3.0739	3.0739		2.4085	3.6843	2.4085	2.3705	4.4363	2.3705
H7	1.1072	2.8431	2.8431	2.4085	3.6843	2.4085		2.5289	2.5289	1.7845	3.8410	3.8410
H8	2.8431	1.1072	2.8431	2.4085	2.4085	3.6843	2.5289		2.5289	3.8410	1.7845	3.8410
H9	2.8431	2.8431	1.1072	3.6843	2.4085	2.4085	2.5289	2.5289		3.8410	3.8410	1.7845
H10	1.1011	3.6902	3.6902	2.3705	4.4363	2.3705	1.7845	3.8410	3.8410		4.5746	4.5746
H11	3.6902	1.1011	3.6902	2.3705	2.3705	4.4363	3.8410	1.7845	3.8410	4.5746		4.5746
H12	3.6902	3.6902	1.1011	4.4363	2.3705	2.3705	3.8410	3.8410	1.7845	4.5746	4.5746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S4	C2	97.346	C1	S6	C3	97.346
C2	S5	C3	97.346	S4	C1	S6	116.696
S4	C1	H7	109.204	S4	C1	H10	106.770
S4	C2	S5	116.696	S4	C2	H8	109.204
S4	C2	H11	106.770	S5	C2	H8	109.204
S5	C2	H11	106.770	S5	C3	S6	116.696
S5	C3	H9	109.204	S5	C3	H12	106.770
S6	C1	H7	109.204	S6	C1	H10	106.770
S6	C3	H9	109.204	S6	C3	H12	106.770
H7	C1	H10	107.828	H8	C2	H11	107.828
H9	C3	H12	107.828

All results from a given calculation for C₃H₆S₃ (1,3,5-Trithiane)

using model chemistry: LSDA/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.563
2	C	-0.563
3	C	-0.563
4	S	0.159
5	S	0.159
6	S	0.159
7	H	0.188
8	H	0.188
9	H	0.188
10	H	0.216
11	H	0.216
12	H	0.216

	x	y	z
x	13.322	0.000	0.000
y	0.000	13.323	-0.000
z	0.000	-0.000	8.637

<r²>	271.791
(<r²>)^1/2	16.486

All results from a given calculation for C3H6S3 (1,3,5-Trithiane)

using model chemistry: LSDA/6-31G**

States and conformations

All results from a given calculation for C₃H₆S₃ (1,3,5-Trithiane)